[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-ethoxyethyl)carbamate

C32H38F3N5O5 — CID 86578403

IUPAC[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-ethoxyethyl)carbamate
SMILESCCOCCNC(=O)OC[C@@H]1CO[C@H](CCc2c(F)cncc2NC(=O)[C@@H](N)C(c2ccc(F)cc2)c2ccc(F)cc2)CN1
InChIInChI=1S/C32H38F3N5O5/c1-2-43-14-13-38-32(42)45-19-24-18-44-25(15-39-24)11-12-26-27(35)16-37-17-28(26)40-31(41)30(36)29(20-3-7-22(33)8-4-20)21-5-9-23(34)10-6-21/h3-10,16-17,24-25,29-30,39H,2,11-15,18-19,36H2,1H3,(H,38,42)(H,40,41)/t24-,25+,30-/m0/s1
InChIKeyZRXKTZVFTLNTCZ-FVXXUCQHSA-N
MW629.68 g/mol
LogP3.65
Rot. Bonds14

About [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-ethoxyethyl)carbamate

[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-ethoxyethyl)carbamate (PubChem CID 86578403) has the molecular formula C32H38F3N5O5 and a molecular weight of 629.68 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-ethoxyethyl)carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-ethoxyethyl)carbamate
PubChem CID86578403
Molecular FormulaC32H38F3N5O5
Molecular Weight629.68 g/mol
Exact Mass629.28
IUPAC Name[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-ethoxyethyl)carbamate
SMILESCCOCCNC(=O)OC[C@@H]1CO[C@H](CCc2c(F)cncc2NC(=O)[C@@H](N)C(c2ccc(F)cc2)c2ccc(F)cc2)CN1
InChIInChI=1S/C32H38F3N5O5/c1-2-43-14-13-38-32(42)45-19-24-18-44-25(15-39-24)11-12-26-27(35)16-37-17-28(26)40-31(41)30(36)29(20-3-7-22(33)8-4-20)21-5-9-23(34)10-6-21/h3-10,16-17,24-25,29-30,39H,2,11-15,18-19,36H2,1H3,(H,38,42)(H,40,41)/t24-,25+,30-/m0/s1
InChIKeyZRXKTZVFTLNTCZ-FVXXUCQHSA-N
XLogP3.65
TPSA136.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.68
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-ethoxyethyl)carbamate?
The IUPAC name of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-ethoxyethyl)carbamate (CID 86578403) is [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-ethoxyethyl)carbamate.
What is the SMILES notation for [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-ethoxyethyl)carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-ethoxyethyl)carbamate is CCOCCNC(=O)OC[C@@H]1CO[C@H](CCc2c(F)cncc2NC(=O)[C@@H](N)C(c2ccc(F)cc2)c2ccc(F)cc2)CN1.
What is the InChIKey of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-ethoxyethyl)carbamate?
The InChIKey is ZRXKTZVFTLNTCZ-FVXXUCQHSA-N. The full InChI is InChI=1S/C32H38F3N5O5/c1-2-43-14-13-38-32(42)45-19-24-18-44-25(15-39-24)11-12-26-27(35)16-37-17-28(26)40-31(41)30(36)29(20-3-7-22(33)8-4-20)21-5-9-23(34)10-6-21/h3-10,16-17,24-25,29-30,39H,2,11-15,18-19,36H2,1H3,(H,38,42)(H,40,41)/t24-,25+,30-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-ethoxyethyl)carbamate?
[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-ethoxyethyl)carbamate has a molecular weight of 629.68 g/mol, XLogP of 3.65, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-ethoxyethyl)carbamate is sourced from PubChem (CID 86578403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).